1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole

C6H8N2O — CID 74066925

IUPAC1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole
SMILESC1=CCC2NONC2=C1
InChIInChI=1S/C6H8N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-3,6-8H,4H2
InChIKeyGYADARIFQFWWBM-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.24
Rot. Bonds

About 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole

1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole (PubChem CID 74066925) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole
PubChem CID74066925
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole
SMILESC1=CCC2NONC2=C1
InChIInChI=1S/C6H8N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-3,6-8H,4H2
InChIKeyGYADARIFQFWWBM-UHFFFAOYSA-N
XLogP0.24
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole?
The IUPAC name of 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole (CID 74066925) is 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole.
What is the SMILES notation for 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole?
The canonical SMILES for 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole is C1=CCC2NONC2=C1.
What is the InChIKey of 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole?
The InChIKey is GYADARIFQFWWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-3,6-8H,4H2.
What are the key properties of 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole?
1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole has a molecular weight of 124.14 g/mol, XLogP of 0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole is sourced from PubChem (CID 74066925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).